Navigation

HEAS Data Platform · Materials Science Database

Ag8Br8F3

Alexandria ALEX

Alex-ID: agm005580980 · Space group: C2/m (#12)

Basic Information

Formula
Ag8Br8F3
Alex-ID
agm005580980
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
566.93
ų
Cell a
4.6730
Å
Cell b
9.9249
Å
Cell c
12.7088
Å
α angle
101.69
°
β angle
100.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8Br8F3
Ag
8.00 · 42.1%
Br
8.00 · 42.1%
F
3.00 · 15.8%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.5349
eV/atom
Corrected total energy
-50.6179
eV
Raw total energy
-50.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4704
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A3B8C8_22_spg12

Decomposition

Ag2BrF2 AgBr Br

Computed at

2023-06-08 20:07:52.863542

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005580980).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005580980
data_agm005580980
_cell_length_a     4.67297
_cell_length_b     9.92493
_cell_length_c     12.70884
_cell_angle_alpha  101.69258
_cell_angle_beta   100.59394
_cell_angle_gamma  89.99998
_cell_volume       566.92754
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ag1 Ag 0.10912 0.07396 0.21824 1.00000
  Ag2 Ag 0.89088 0.92604 0.78176 1.00000
  Ag3 Ag 0.15458 0.45691 0.30917 1.00000
  Ag4 Ag 0.84542 0.54309 0.69083 1.00000
  Ag5 Ag 0.26519 0.17157 0.53037 1.00000
  Ag6 Ag 0.73481 0.82843 0.46963 1.00000
  Ag7 Ag 0.50706 0.71883 0.01412 1.00000
  Ag8 Ag 0.49294 0.28117 0.98588 1.00000
  Br1 Br 0.05075 0.28369 0.10151 1.00000
  Br2 Br 0.94925 0.71631 0.89849 1.00000
  Br3 Br 0.33268 0.41395 0.66535 1.00000
  Br4 Br 0.66732 0.58605 0.33465 1.00000
  Br5 Br 0.42938 0.04178 0.85876 1.00000
  Br6 Br 0.57062 0.95822 0.14124 1.00000
  Br7 Br 0.19285 0.92526 0.38571 1.00000
  Br8 Br 0.80715 0.07474 0.61429 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.18606 0.25471 0.37212 1.00000
  F3 F 0.81394 0.74529 0.62788 1.00000
Get direct link